MMsINC Database Search


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MMsINC code: MMs00216909

Type: Neutral
Formula: C₂₂H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ncccc1)c1ccccc1OC)c1ccc(cc1)C

InChI:

InChI=1/C22H23N3O4S/c1-17-10-12-19(13-11-17)30(27,28)25(20-8-3-4-9-21(20)29-2)16-22(26)24-15-18-7-5-6-14-23-18/h3-14H,15-16H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.842 kcal/mol

Physical Properties
Molecular Weight: 425.509 g/mol	logS: -4.48185	SlogP: 3.17672	Reactive groups: 0

Topological Properties
Globularity: 0.0882531	Sterimol/B1: 2.29043	Sterimol/B2: 3.62048	Sterimol/B3: 5.24444
Sterimol/B4: 10.258	Sterimol/L: 17.8426

Surface and Volume Properties
Accessible surface: 683.516	Positive charged surface: 430.171	Negative charged surface: 253.345	Volume: 393.125
Hydrophobic surface: 582.312	Hydrophilic surface: 101.204

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.